YGaH6
Alexandria ALEXAlex-ID: agm079264190 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_41_spg38
GaH6 YH3 Ga
2025-06-26 20:03:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079264190).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm079264190
data_agm079264190
_cell_length_a 3.83992
_cell_length_b 4.52654
_cell_length_c 5.53506
_cell_angle_alpha 59.52967
_cell_angle_beta 80.34844
_cell_angle_gamma 90.39535
_cell_volume 81.26745
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y1 Y 0.14840 0.24862 0.88354 1.00000
Ga1 Ga 0.71033 0.87347 0.58116 1.00000
H1 H 0.07188 0.11788 0.32030 1.00000
H2 H 0.01028 0.76979 0.83573 1.00000
H3 H 0.59583 0.16521 0.07934 1.00000
H4 H 0.36121 0.73196 0.22119 1.00000
H5 H 0.63918 0.21642 0.62147 1.00000
H6 H 0.21290 0.62665 0.20727 1.00000
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